3-isocyano-1-[(4-methylphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one

C19H12F5N3OS — CID 59099402

IUPAC3-isocyano-1-[(4-methylphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)C(F)(F)F)cc(-c2nccs2)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C19H12F5N3OS/c1-11-3-5-12(6-4-11)10-27-14(16-26-7-8-29-16)9-13(15(25-2)17(27)28)18(20,21)19(22,23)24/h3-9H,10H2,1H3
InChIKeyKBZUNWYELBLRBE-UHFFFAOYSA-N
MW425.38 g/mol
LogP5.53
Rot. Bonds4

About 3-isocyano-1-[(4-methylphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one

3-isocyano-1-[(4-methylphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one (PubChem CID 59099402) has the molecular formula C19H12F5N3OS and a molecular weight of 425.38 g/mol. Its IUPAC name is 3-isocyano-1-[(4-methylphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one.

Molecular Properties

Compound Name3-isocyano-1-[(4-methylphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one
PubChem CID59099402
Molecular FormulaC19H12F5N3OS
Molecular Weight425.38 g/mol
Exact Mass425.06
IUPAC Name3-isocyano-1-[(4-methylphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)C(F)(F)F)cc(-c2nccs2)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C19H12F5N3OS/c1-11-3-5-12(6-4-11)10-27-14(16-26-7-8-29-16)9-13(15(25-2)17(27)28)18(20,21)19(22,23)24/h3-9H,10H2,1H3
InChIKeyKBZUNWYELBLRBE-UHFFFAOYSA-N
XLogP5.53
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.38
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-1-[(4-methylphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one?
The IUPAC name of 3-isocyano-1-[(4-methylphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one (CID 59099402) is 3-isocyano-1-[(4-methylphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one.
What is the SMILES notation for 3-isocyano-1-[(4-methylphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one?
The canonical SMILES for 3-isocyano-1-[(4-methylphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)C(F)(F)F)cc(-c2nccs2)n(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of 3-isocyano-1-[(4-methylphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one?
The InChIKey is KBZUNWYELBLRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5N3OS/c1-11-3-5-12(6-4-11)10-27-14(16-26-7-8-29-16)9-13(15(25-2)17(27)28)18(20,21)19(22,23)24/h3-9H,10H2,1H3.
What are the key properties of 3-isocyano-1-[(4-methylphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one?
3-isocyano-1-[(4-methylphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one has a molecular weight of 425.38 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-1-[(4-methylphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one is sourced from PubChem (CID 59099402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).